disodium 3-{[(2R)-2-carboxylato-2-acetamidoethyl]sulfanyl}butanoate

• ChemBase ID: 159192
• Molecular Formular: C9H13NNa2O5S
• Molecular Mass: 293.24776
• Monoisotopic Mass: 293.03098208
• SMILES: C(=O)(CC(SC[C@H](NC(=O)C)C(=O)[O-])C)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)CC(SC[C@@H](C(=O)[O-])NC(=O)C)C.[Na+].[Na+]
• InChI: InChI=1S/C9H15NO5S.2Na/c1-5(3-8(12)13)16-4-7(9(14)15)10-6(2)11;;/h5,7H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15);;/q;2*+1/p-2/t5?,7-;;/m0../s1
• InChIKey: MUCIEDHPXAQZRB-OVEMJYDDSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-{[(2R)-2-carboxylato-2-acetamidoethyl]sulfanyl}butanoate
• IUPAC Traditional name: disodium 3-{[(2R)-2-carboxylato-2-acetamidoethyl]sulfanyl}butanoate
• Synonyms: 3-[[(2R)-2-(Acetylamino)-2-carboxyethyl]thio]butanoic Acid Disodium Salt; 2-Carboxy-1-methylethylmercapturic Acid Disodium Salt; N-Acetyl-S-(3-carboxy-2-propyl)-L-cysteine Disodium Salt (Mixture of Diastereomers)

Database IDs

• CAS Number: 1041285-62-4
• PubChem SID: 162253327
• PubChem CID: 46779962

CALCULATED PROPERTIES

• Acid pKa: 3.5830317
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.431483
• LogD (pH = 7.4): -6.664187
• Log P: -0.4002884
• Molar Refractivity: 79.2938 cm^3
• Polarizability: 22.565247 Å^3
• Polar Surface Area: 109.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water; DMSO
• Apperance: Off-White Solid
• Melting Point: >250°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A172005

A metabolite of Crotonaldehyde.

REFERENCES

• Gray, J.M., et al.: Xenobiotica, 1, 55 (1971)
• Chung, F., et al.: Mutat. Res., 424, 71 (1971)
• Smith, C., et al.: Food Chem. Toxicol., 38, 637 (1971)
• Pan, J., et al.: Chem. Res. Toxicol., 15, 367 (1971)